+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD 2013/1 MACROMOLECULAR DIRECT AND PATTERSON METHODS + + Copyright(c) George M. Sheldrick 2000-2013 Multi-CPU version + + P222_elastase_fa started at 14:49:11 on 19 Dec 2020 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 threads running in parallel on 12 CPUs Read instructions and process reflection data ============================================= SHEL dmax 999.00 dmin 1.90 MIND mdis -1.500 mdeq -0.100 FRES res 2.5 SEED nrand 1 PATS np 100 npt 99999 nf 5 PSMF pres 2.5 psfac 0.340 FIND na 15 ncy 20 DSUL nss 0 dss 2.030 TANG ftan -0.900 fex 0.400 NTPR ntpr 100 SKIP min2 0.0 ESEL Emin 1.500 I/sigI 0.500 WEED fro 0.000 CCWT g 0.010 WEAK wwk 1.000 MAGI wd 0.000 d1 5.200 d2 6.500 NCS ncs 0 wn 5.000 tol 0.500 NTRY ntry 100 =============================================================================== 14865 unique data with d > 1.90A, mean(I/sigma) = 0.69, mean|E^2-1| = 0.957 1864 E > 1.500, average of 99.3 TPR for each phase, = 0.549 =============================================================================== Try 1, CPU 1, CC All/Weak 10.5 / 1.5, CFOM 12.1, best 12.1, PATFOM 2.13 Try 2, CPU 7, CC All/Weak 10.4 / 3.3, CFOM 13.7, best 13.7, PATFOM 3.00 Try 3, CPU 4, CC All/Weak 11.7 / 3.7, CFOM 15.4, best 15.4, PATFOM 2.46 Try 4, CPU 8, CC All/Weak 10.8 / 1.0, CFOM 11.8, best 15.4, PATFOM 3.51 Try 5, CPU 6, CC All/Weak 12.8 / 3.3, CFOM 16.1, best 16.1, PATFOM 2.65 Try 6, CPU 9, CC All/Weak 10.8 / 2.8, CFOM 13.7, best 16.1, PATFOM 2.88 Try 7, CPU 5, CC All/Weak 11.6 / 2.8, CFOM 14.5, best 16.1, PATFOM 3.60 Try 8, CPU 3, CC All/Weak 11.0 / 3.1, CFOM 14.1, best 16.1, PATFOM 2.60 Try 9, CPU11, CC All/Weak 11.9 / 3.9, CFOM 15.8, best 16.1, PATFOM 2.29 Try 10, CPU10, CC All/Weak 12.3 / 2.8, CFOM 15.2, best 16.1, PATFOM 2.84 Try 11, CPU 2, CC All/Weak 10.1 / 1.4, CFOM 11.5, best 16.1, PATFOM 3.58 Try 12, CPU12, CC All/Weak 12.1 / 1.3, CFOM 13.5, best 16.1, PATFOM 1.99 Try 13, CPU 1, CC All/Weak 10.5 / 2.4, CFOM 12.9, best 16.1, PATFOM 2.16 Try 14, CPU 7, CC All/Weak 10.4 / 2.3, CFOM 12.7, best 16.1, PATFOM 2.53 Try 15, CPU 4, CC All/Weak 13.0 / 4.6, CFOM 17.6, best 17.6, PATFOM 2.39 Try 16, CPU 8, CC All/Weak 11.6 / 0.7, CFOM 12.3, best 17.6, PATFOM 3.19 Try 17, CPU11, CC All/Weak 11.1 / 2.8, CFOM 13.9, best 17.6, PATFOM 2.90 Try 18, CPU 5, CC All/Weak 10.3 / 2.0, CFOM 12.3, best 17.6, PATFOM 2.60 Try 19, CPU10, CC All/Weak 12.0 / 2.6, CFOM 14.6, best 17.6, PATFOM 4.70 Try 20, CPU 6, CC All/Weak 11.1 / 2.6, CFOM 13.7, best 17.6, PATFOM 2.91 Try 21, CPU 3, CC All/Weak 10.8 / 1.4, CFOM 12.2, best 17.6, PATFOM 3.87 Try 22, CPU 2, CC All/Weak 11.2 / 1.8, CFOM 13.1, best 17.6, PATFOM 2.44 Try 23, CPU 9, CC All/Weak 10.8 / 2.0, CFOM 12.8, best 17.6, PATFOM 3.10 Try 24, CPU12, CC All/Weak 11.4 / 3.2, CFOM 14.6, best 17.6, PATFOM 3.51 Try 25, CPU 1, CC All/Weak 12.1 / 2.4, CFOM 14.5, best 17.6, PATFOM 2.46 Try 26, CPU 7, CC All/Weak 11.0 / 0.3, CFOM 11.2, best 17.6, PATFOM 2.93 Try 27, CPU 4, CC All/Weak 13.1 / 2.3, CFOM 15.4, best 17.6, PATFOM 2.81 Try 28, CPU11, CC All/Weak 10.7 / 0.5, CFOM 11.2, best 17.6, PATFOM 2.85 Try 29, CPU 8, CC All/Weak 9.2 / 0.5, CFOM 9.7, best 17.6, PATFOM 3.21 Try 30, CPU 5, CC All/Weak 12.9 / 2.4, CFOM 15.2, best 17.6, PATFOM 2.47 Try 31, CPU10, CC All/Weak 11.3 / 3.5, CFOM 14.8, best 17.6, PATFOM 2.39 Try 32, CPU 2, CC All/Weak 10.4 / 0.9, CFOM 11.4, best 17.6, PATFOM 6.02 Try 33, CPU 6, CC All/Weak 9.0 / 0.7, CFOM 9.7, best 17.6, PATFOM 2.39 Try 34, CPU 3, CC All/Weak 10.8 / 1.3, CFOM 12.1, best 17.6, PATFOM 4.22 Try 35, CPU 9, CC All/Weak 12.8 / 3.8, CFOM 16.6, best 17.6, PATFOM 2.62 Try 36, CPU12, CC All/Weak 11.1 / 3.3, CFOM 14.4, best 17.6, PATFOM 2.30 Try 37, CPU 1, CC All/Weak 9.2 / 1.3, CFOM 10.4, best 17.6, PATFOM 3.18 Try 38, CPU 7, CC All/Weak 11.5 / 4.3, CFOM 15.7, best 17.6, PATFOM 3.74 Try 39, CPU 4, CC All/Weak 11.4 / 3.0, CFOM 14.4, best 17.6, PATFOM 2.28 Try 40, CPU11, CC All/Weak 10.2 / -0.3, CFOM 9.8, best 17.6, PATFOM 2.48 Try 41, CPU 8, CC All/Weak 11.5 / 2.2, CFOM 13.7, best 17.6, PATFOM 2.08 Try 42, CPU10, CC All/Weak 12.5 / 2.9, CFOM 15.4, best 17.6, PATFOM 1.97 Try 43, CPU 5, CC All/Weak 12.7 / 3.0, CFOM 15.7, best 17.6, PATFOM 3.08 Try 44, CPU 2, CC All/Weak 11.2 / 4.8, CFOM 16.0, best 17.6, PATFOM 3.58 Try 45, CPU 6, CC All/Weak 11.5 / 3.0, CFOM 14.6, best 17.6, PATFOM 2.68 Try 46, CPU 3, CC All/Weak 11.3 / 2.8, CFOM 14.1, best 17.6, PATFOM 3.16 Try 47, CPU 9, CC All/Weak 10.8 / 3.5, CFOM 14.2, best 17.6, PATFOM 2.71 Try 48, CPU12, CC All/Weak 12.4 / 2.8, CFOM 15.1, best 17.6, PATFOM 2.21 Try 49, CPU 7, CC All/Weak 12.5 / 4.0, CFOM 16.5, best 17.6, PATFOM 2.93 Try 50, CPU 4, CC All/Weak 11.6 / 1.8, CFOM 13.3, best 17.6, PATFOM 3.86 Try 51, CPU 1, CC All/Weak 10.0 / 3.2, CFOM 13.2, best 17.6, PATFOM 2.50 Try 52, CPU11, CC All/Weak 10.0 / 1.6, CFOM 11.5, best 17.6, PATFOM 3.77 Try 53, CPU10, CC All/Weak 10.8 / 0.8, CFOM 11.6, best 17.6, PATFOM 3.13 Try 54, CPU 5, CC All/Weak 10.8 / 2.2, CFOM 12.9, best 17.6, PATFOM 3.32 Try 55, CPU 6, CC All/Weak 11.6 / 3.6, CFOM 15.2, best 17.6, PATFOM 3.38 Try 56, CPU 2, CC All/Weak 11.1 / 2.0, CFOM 13.1, best 17.6, PATFOM 2.18 Try 57, CPU 3, CC All/Weak 9.7 / 1.0, CFOM 10.8, best 17.6, PATFOM 3.36 Try 58, CPU 9, CC All/Weak 11.8 / 2.6, CFOM 14.4, best 17.6, PATFOM 2.24 Try 59, CPU 8, CC All/Weak 11.3 / 3.3, CFOM 14.6, best 17.6, PATFOM 2.55 Try 60, CPU12, CC All/Weak 12.2 / 3.6, CFOM 15.8, best 17.6, PATFOM 3.02 Try 61, CPU 7, CC All/Weak 10.6 / 1.7, CFOM 12.3, best 17.6, PATFOM 2.08 Try 62, CPU 4, CC All/Weak 11.7 / 2.0, CFOM 13.7, best 17.6, PATFOM 3.08 Try 63, CPU11, CC All/Weak 12.9 / 3.8, CFOM 16.7, best 17.6, PATFOM 2.74 Try 64, CPU 1, CC All/Weak 10.6 / 2.2, CFOM 12.7, best 17.6, PATFOM 2.40 Try 65, CPU 5, CC All/Weak 13.2 / 3.9, CFOM 17.1, best 17.6, PATFOM 2.43 Try 66, CPU10, CC All/Weak 11.0 / 2.7, CFOM 13.8, best 17.6, PATFOM 3.12 Try 67, CPU 6, CC All/Weak 11.3 / 3.3, CFOM 14.6, best 17.6, PATFOM 2.56 Try 68, CPU 2, CC All/Weak 10.7 / 0.7, CFOM 11.4, best 17.6, PATFOM 2.27 Try 69, CPU 3, CC All/Weak 11.3 / 3.4, CFOM 14.7, best 17.6, PATFOM 2.26 Try 70, CPU 9, CC All/Weak 11.4 / 1.9, CFOM 13.3, best 17.6, PATFOM 2.36 Try 71, CPU 8, CC All/Weak 12.6 / 4.0, CFOM 16.6, best 17.6, PATFOM 5.46 Try 72, CPU12, CC All/Weak 12.8 / 4.0, CFOM 16.9, best 17.6, PATFOM 2.78 Try 73, CPU 4, CC All/Weak 12.5 / 2.6, CFOM 15.1, best 17.6, PATFOM 2.93 Try 74, CPU 7, CC All/Weak 12.4 / 4.1, CFOM 16.5, best 17.6, PATFOM 2.72 Try 75, CPU11, CC All/Weak 11.3 / 1.4, CFOM 12.7, best 17.6, PATFOM 2.62 Try 76, CPU 1, CC All/Weak 9.9 / 1.6, CFOM 11.5, best 17.6, PATFOM 3.41 Try 77, CPU 5, CC All/Weak 11.7 / 2.0, CFOM 13.7, best 17.6, PATFOM 2.17 Try 78, CPU 2, CC All/Weak 11.3 / 1.7, CFOM 13.0, best 17.6, PATFOM 3.19 Try 79, CPU10, CC All/Weak 10.0 / 2.7, CFOM 12.7, best 17.6, PATFOM 2.35 Try 80, CPU 6, CC All/Weak 10.3 / 1.5, CFOM 11.7, best 17.6, PATFOM 5.26 Try 81, CPU 3, CC All/Weak 12.3 / 4.3, CFOM 16.6, best 17.6, PATFOM 2.58 Try 82, CPU 9, CC All/Weak 11.2 / 2.5, CFOM 13.7, best 17.6, PATFOM 2.70 Try 83, CPU 8, CC All/Weak 11.6 / 3.0, CFOM 14.6, best 17.6, PATFOM 2.89 Try 84, CPU12, CC All/Weak 11.9 / 1.7, CFOM 13.6, best 17.6, PATFOM 2.37 Try 85, CPU 1, CC All/Weak 10.8 / 0.3, CFOM 11.1, best 17.6, PATFOM 2.44 Try 86, CPU 7, CC All/Weak 12.9 / 3.1, CFOM 16.0, best 17.6, PATFOM 3.06 Try 87, CPU 2, CC All/Weak 12.3 / 4.2, CFOM 16.5, best 17.6, PATFOM 2.98 Try 88, CPU 4, CC All/Weak 9.9 / 0.6, CFOM 10.5, best 17.6, PATFOM 2.69 Try 89, CPU 6, CC All/Weak 11.3 / 1.4, CFOM 12.7, best 17.6, PATFOM 2.99 Try 90, CPU 5, CC All/Weak 11.8 / 2.6, CFOM 14.5, best 17.6, PATFOM 2.67 Try 91, CPU 3, CC All/Weak 11.6 / 3.0, CFOM 14.6, best 17.6, PATFOM 2.96 Try 92, CPU10, CC All/Weak 10.4 / 2.1, CFOM 12.6, best 17.6, PATFOM 2.09 Try 93, CPU 9, CC All/Weak 11.9 / 2.0, CFOM 13.9, best 17.6, PATFOM 2.80 Try 94, CPU11, CC All/Weak 11.5 / 2.4, CFOM 13.9, best 17.6, PATFOM 2.41 Try 95, CPU12, CC All/Weak 11.6 / 4.3, CFOM 15.9, best 17.6, PATFOM 2.97 Try 96, CPU 8, CC All/Weak 10.5 / 1.1, CFOM 11.5, best 17.6, PATFOM 3.21 Try 97, CPU 2, CC All/Weak 11.6 / 2.8, CFOM 14.4, best 17.6, PATFOM 2.90 Try 98, CPU 7, CC All/Weak 12.6 / 3.4, CFOM 16.1, best 17.6, PATFOM 2.24 Try 99, CPU 4, CC All/Weak 10.7 / 2.0, CFOM 12.7, best 17.6, PATFOM 2.72 Try 100, CPU 1, CC All/Weak 11.0 / 2.7, CFOM 13.6, best 17.6, PATFOM 2.83 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + P222_elastase_fa finished at 14:49:19 Elapsed time: 7.79 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++